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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na5Al(HO)8 by Materials Project

Na5Al(HO)8 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.37 Å. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Al–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Al3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnP(HO)7 by Materials Project

MnP(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi(HO)6 by Materials Project

MgSi(HO)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Si–O bond distances ranging from 1.80–1.84 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi(HO)6 by Materials Project

MgSi(HO)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Si–O bond distances ranging from 1.80–1.84 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Syntheses and Crystal Structures of Rare-Earth Oxyapatites Ca 2 RE 8 (SiO 4 ) 6 O 2 (RE = Pr, Tb, Ho, Tm)

Four different rare-earth oxyapatites of Ca 2 RE 8 (SiO 4 ) 6 O 2 (RE = Pr, Tb, Ho, Tm) were synthesized using a solution-based method followed by drying, calcination, and high-temperature sintering in air. X-ray powder diffraction and Raman spectroscopy were performed on the synthesized oxyapatites. Here, the RE oxyapatites crystallize in the hexagonal space group P6 3 /m with similar unit cell parameters, increasing linearly with larger RE cations. The unit cell volumes increase linearly whereas the densities decrease nonlinearly with larger RE cations. Raman spectra showed intense bands of the symmetric bending and stretching modes of SiO 4 at ~ 400 and 860 cm -1 regions, respectively. The bands generally shifted to higher frequencies with smaller RE cations in the structures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Simulated production of OH, HO 2 , CH 2 O, and CO 2 during dilute fuel oxidation can predict 1st-stage ignition delays

Chemical kinetics simulations are used to explore whether detailed measurements of relevant chemical species during the oxidation of very dilute fuels (less than 1 Torr partial pressure) in a high-pressure plug flow reactor (PFR) can predict autoignition propensity. We find that for many fuels the timescale for the onset of spontaneous oxidation in dilute fuel/air mixtures in a simple PFR is similar to the 1st-stage ignition delay time (IDT) at stoichiometric engine-relevant conditions. For those fuels that deviate from this simple trend, the deviation is closely related to the peak rate of production of OH, HO 2 , CH 2 O, and CO 2 formed during oxidation. We use these insights to show that an accurate correlation between simulated profiles of these species in a PFR and 1st-stage IDT can be developed using convolutional neural networks. Our simulations suggest that the accuracy of such a correlation is 10–50%, which is appropriate for rapid fuel screening and may be sufficient for predictive fuel performance modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Resistivity and magnetoresistance properties of R 2 NiSi 3 (R = Gd, Dy, Ho, Er, Tm) compounds

The resistivity and magnetoresistance behaviour of the hexagonal intermetallic compounds R 2 NiSi 3 (R = Gd, Dy, Ho, Er, and Tm) are reported here. All the studied polycrystalline compounds exhibit metallic behavior along with additional magnetic anomalies at low temperatures. A well-defined resistivity minima is observed in Gd 2 NiSi 3 and Dy 2 Ni 0.87 Si 2.95 at a temperature much higher than their respective magnetic transition temperatures. The anomaly has been ascribed to the charge carrier localization caused by magnetic precursor effect. Magnetic field induced crossover from positive to negative magnetoresistance (MR) behavior associated with antiferromagnetic ground state is evidenced for Gd 2 NiSi 3 and Er 2 NiSi 3 in the low temperature region. Although Tm 2 Ni 0.93 Si 2.93 does not exhibit any long range magnetic order down to 2 K, a sudden drop in resistivity behavior is observed below ~10 K. Furthermore, presence of short range magnetic correlation observed in a wide temperature range, much beyond their respective magnetic ordering temperatures, has been argued to be responsible for achieving finite negative MR for all the compounds. Additionally, a subtle resemblance between the observed transport anomalies and the magnetic properties of these systems has been discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystal Growth and Elemental Homogeneity of the Multicomponent Rare-Earth Garnet (Lu 1/6 Y 1/6 Ho 1/6 Dy 1/6 Tb 1/6 Gd 1/6 ) 3 Al 5 O 12

We report high-entropy aluminum garnets were grown as bulk single crystals using the micro-pulling-down method, taking the synthesis of complex ceramics a step further from the conventional preparation of polycrystalline materials. We studied the effects of growth parameters on the elemental distribution in high optical quality crystals of (Lu 1/6 Y 1/6 Ho 1/6 Dy 1/6 Tb 1/6 Gd 1/6 ) 3 Al 5 O 12 containing six cations (yttrium and rare-earths) taken in equimolar amounts. A single garnet structure was confirmed by powder X-ray diffraction. Electron microprobe measurements were obtained to correlate the radial distribution of rare-earth elements with pulling rates and molten zone height. The nature of the elemental distribution in the radial direction was associated with ionic radius: smaller rare-earths concentrated in the center of the crystal, while larger rare-earths segregated toward the outer edge of the cylindrical crystal. Faster pulling rates led to a flattening of the concentration profiles toward the nominal concentration, promoting a more homogeneous radial elemental distribution, while varying the molten zone height did not have a significant effect. The demonstrated success with crystal growth enables the practical availability of single crystals of multicomponent aluminum garnets for further discovery of new phenomena and applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Optimal coupling of Ho W 10 molecular magnets to superconducting circuits near spin clock transitions

A central goal in quantum technologies is to maximize GT 2 , where G stands for the coupling of a qubit to control and readout signals and T 2 is the qubit’s coherence time. Furthermore, this is challenging, as increasing G (e.g., by coupling the qubit more strongly to external stimuli) often leads to deleterious effects on T 2 . Here, we study the coupling of pure and magnetically diluted crystals of Ho W 10 magnetic clusters to microwave superconducting coplanar waveguides. Absorption lines give a broadband picture of the magnetic energy level scheme and, in particular, confirm the existence of level anticrossings at equidistant magnetic fields determined by the combination of crystal field and hyperfine interactions. Such “spin clock transitions” are known to shield the electronic spins against magnetic field fluctuations. The analysis of the microwave transmission shows that the spin-photon coupling also becomes maximum at these transitions. The results show that engineering spin-clock states of molecular systems offers a promising strategy to combine sizable spin-photon interactions with a sufficient isolation from unwanted magnetic noise sources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Strong magnetocaloric effect induced by spin reorientation transitions in epitaxial Ho thin films

In this work, magnetocaloric effect (MCE) in an antiferromagnetic holmium (Ho) film is studied near the spin reorientation temperatures. A series of magnetization isotherms from 60 to 150 K around the Néel temperature, $T_N$ ≈ 130 K were recorded for both in-plane and out-of-plane magnetic field orientations. A change in entropy, Δ$S_M$ of –5 J/kgK was found near $T_N$ for an in-plane field orientation. A large change in Δ$S_M$ of –11.8 J/kg K due to a fan-helix spin transition at $\textit{T}$ = 90 K is observed for an in-plane field orientation. Spin transition at both $T_N$ and at the fan-helix transition exhibit larger MCE in the in-plane field orientations in comparison with the perpendicular orientation. The value of the refrigerant capacity extracted from the temperature dependence of Δ$S_M(T)$ is found to be larger for the “in- plane” orientation by a factor of two.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Realizing Kagome Band Structure in Two-Dimensional Kagome Surface States of RV 6 Sn 6 (R = Gd, Ho)

Here, we report angle resolved photoemission experiments on a newly discovered family of kagome metals RV 6 Sn 6 (R = Gd, Ho). Intrinsic bulk states and surface states of the vanadium kagome layer are differentiated from those of other atomic sublattices by the real-space resolution of the measurements with a small beam spot. Characteristic Dirac cone, saddle point, and flat bands of the kagome lattice are observed. Our results establish the two-dimensional (2D) kagome surface states as a new platform to investigate the intrinsic kagome physics.

2-dimensional systems↗
DOE OSTI2020

Crystal structures and comparisons of huntite aluminum borates RE Al 3 (BO 3 ) 4 ( RE = Tb, Dy and Ho)

Three huntite-type aluminoborates of stoichiometry RE Al 3 (BO 3 ) 4 ( RE = Tb, Dy and Ho), namely, terbium/dysprosium/holmium trialuminium tetrakis(borate), were synthesized by slow cooling within a K 2 Mo 3 O 10 flux with spontaneous crystallization. The crystal structures were determined using single-crystal X-ray diffraction (SC-XRD) data. The synthesized borates are isostructural to the huntite [CaMg 3 (CO 3 ) 4 ] structure and crystallized within the trigonal R 32 space group. The structural parameters were compared to literature data of other huntite RE Al 3 (BO 3 ) 4 crystals within the R 32 space group. All three borates fit well into the trends calculated from the literature data. The unit-cell parameters and volumes increase linearly with larger RE cations whereas the densities decrease. All of the crystals studied were refined as inversion twins.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystal structures and comparisons of potassium rare-earth molybdates KRE(MoO 4 ) 2 (RE = Tb, Dy, Ho, Er, Yb, and Lu)

Six potassium rare-earth molybdates KRE(MoO 4 ) 2 (RE = Tb, Dy, Ho, Er, Yb, and Lu) were synthesized by flux-assisted growth in K 2 Mo 3 O 10 . The crystal structures were determined using single-crystal X-ray diffraction data. The synthesized molybdates crystallize with the orthorhombic Pbcn space group (No. 60). Trendlines for unit-cell parameters were calculated using data from the current study. The unit-cell parameters a and c increase linearly whereas b decreases with larger RE cations, based on crystal radii. The unit-cell volumes increase linearly and the densities decrease linearly with larger RE cations. The average distances between the RE cations and the nearest O atoms increase with larger cations whereas the average distances of Mo—O and K—O do not show specific trends.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Novel complex ceramic oxides, Ln 2 TiO 5 (Ln = La, Sm, Gd, Tb, Dy, Ho, Er, and Yb), for polyphase nuclear waste‐forms

Abstract As part of a broader study of ceramic nuclear waste‐forms, four different lanthanide titanates were fabricated; La 0.1 Sm 0.1 Gd 0.1 Tb 0.1 Dy 0.3 Ho 0.1 Er 0.2 YbTiO 5 , Sm 0.3 Gd 0.3 Dy 0.3 Yb 1.1 TiO 5 , Sm 0.1 Gd 0.4 Dy 0.4 Yb 1.1 TiO 5 , and Sm 0.2 Gd 0.2 Dy 0.2 Yb 1.4 TiO 5 . The aim was to produce single‐phase novel materials with cubic symmetry, capable of incorporating a wide variety of cations and with acceptable radiation tolerance. The chemistry flexibility and radiation tolerance are some of the major desirable properties for nuclear waste‐form materials. By using multiple lanthanides the average lanthanide radius can be controlled and consequently the structure, along with properties such as radiation tolerance. The radiation tolerance was assessed using in situ 1 MeV krypton irradiation and transmission electron microscopy characterization. Those materials for which cubic symmetry was achieved displayed better radiation tolerance; a greater critical fluence of ions ( F c ) was required for the crystalline to amorphous transition, and a lower temperature was required to maintain crystallinity ( T c ) during irradiation.

Aughterson, Robert D.↗
DOE OSTI2021

Role of Pr-Vacancies and O-Interstitials on the Activity and Stability of (Pr 1−x Ln x ) 2 NiO 4 (Ln = La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) towards Oxygen Reduction Reactions: A DFT Study

Praseodymium nickelate, Pr 2 NiO 4 (PNO), is a promising electrode to promote oxygen reduction reaction (ORR) in a solid oxide fuel cell, but it exhibits phase transformation during electrochemical operation. The origin of the simultaneous phase transformation and high electrochemical performance remains obscure. We carried out a systematic density functional theory study to elucidate the mechanism for this conjugated phenomenon. Charge, electronic structure, and normal-mode analysis suggest the presence of peroxide. Our study shows that the formation of peroxide (O 2 2– ) is attributed to both oxygen interstitials and Pr vacancies. The peroxide species limits the oxygen ion migration due to the additional energy required to break its O–O bond, which leads to a decrease in ORR activity. Subsequently, we investigate the diffusion paths of Pr-ions while comparing them with those of other Ln 3+ ions (La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) in PNO. The formation energies for various Ln 3+ cation occupancies are calculated, as well as segregation energies in CeO 2 (111) surfaces. Lastly, criteria for effective Ln 3+ dopants are developed. La, Nd, and Pm are proposed as potential substituents in PNO to obtain a stable structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Improved Cross Sections From Group T-2 For 11 B, 151 Eu, 153 Eu, and 165 Ho

Group T-2 has recently completed neutron-induced cross-section evaluations for 11 B, 151 Eu, 153 Eu, and 165 Ho. Evaluations for the latter three isotopes are described in Ref. 1. We have prepared cross-section tables based on the new evaluations for use in C-Division deterministic and Monte Carlo codes. Before describing how to access the new data for your calculations, we will compare some characteristics of the new data with previously available data. ZAID identifiers for the new and old data are listed in Table I, along with the source of the old data.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

A High Separation Factor for 165Er from Ho for Targeted Radionuclide Therapy

Background: Radionuclides emitting Auger electrons (AEs) with low (0.02–50 keV) energy, short (0.0007–40 µm) range, and high (1–10 keV/µm) linear energy transfer may have an important role in the targeted radionuclide therapy of metastatic and disseminated disease. Erbium-165 is a pure AE-emitting radionuclide that is chemically matched to clinical therapeutic radionuclide 177Lu, making it a useful tool for fundamental studies on the biological effects of AEs. This work develops new biomedical cyclotron irradiation and radiochemical isolation methods to produce 165Er suitable for targeted radionuclide therapeutic studies and characterizes a new such agent targeting prostate-specific membrane antigen. Methods: Biomedical cyclotrons proton-irradiated spot-welded Ho(m) targets to produce 165Er, which was isolated via cation exchange chromatography (AG 50W-X8, 200–400 mesh, 20 mL) using alpha-hydroxyisobutyrate (70 mM, pH 4.7) followed by LN2 (20–50 µm, 1.3 mL) and bDGA (50–100 µm, 0.2 mL) extraction chromatography. The purified 165Er was radiolabeled with standard radiometal chelators and used to produce and characterize a new AE-emitting radiopharmaceutical, [165Er]PSMA-617. Results: Irradiation of 80–180 mg natHo targets with 40 µA of 11–12.5 MeV protons produced 165Er at 20–30 MBq·µA−1·h−1. The 4.9 ± 0.7 h radiochemical isolation yielded 165Er in 0.01 M HCl (400 µL) with decay-corrected (DC) yield of 64 ± 2% and a Ho/165Er separation factor of (2.8 ± 1.1) · 105. Radiolabeling experiments synthesized [165Er]PSMA-617 at DC molar activities of 37–130 GBq·µmol−1. Conclusions: A 2 h biomedical cyclotron irradiation and 5 h radiochemical separation produced GBq-scale 165Er suitable for producing radiopharmaceuticals at molar activities satisfactory for investigations of targeted radionuclide therapeutics. This will enable fundamental radiation biology experiments of pure AE-emitting therapeutic radiopharmaceuticals such as [165Er]PSMA-617, which will be used to understand the impact of AEs in PSMA-targeted radionuclide therapy of prostate cancer.

165Er↗